1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one

C17H30O2S2 — CID 135030977

IUPAC1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
SMILESCCCCC[C@H]1O[C@H](CC(=O)CC)CCC12SCCCS2
InChIInChI=1S/C17H30O2S2/c1-3-5-6-8-16-17(20-11-7-12-21-17)10-9-15(19-16)13-14(18)4-2/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMTSSJBCVLUBMEP-JKSUJKDBSA-N
MW330.56 g/mol
LogP5.05
Rot. Bonds7

About 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one

1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one (PubChem CID 135030977) has the molecular formula C17H30O2S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one.

Molecular Properties

Compound Name1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
PubChem CID135030977
Molecular FormulaC17H30O2S2
Molecular Weight330.56 g/mol
Exact Mass330.17
IUPAC Name1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
SMILESCCCCC[C@H]1O[C@H](CC(=O)CC)CCC12SCCCS2
InChIInChI=1S/C17H30O2S2/c1-3-5-6-8-16-17(20-11-7-12-21-17)10-9-15(19-16)13-14(18)4-2/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMTSSJBCVLUBMEP-JKSUJKDBSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(7R,9R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
CID 135031088
2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
CID 135044259
7-Oxa-1-thiaspiro[5.5]undecan-10-one
CID 10375187
(17S)-17-methyl-16-oxa-1,5-dithiaspiro[5.12]octadecan-15-one
CID 10980040
(17R)-17-methyl-16-oxa-1,5-dithiaspiro[5.12]octadecan-15-one
CID 11056200
3-(Oxan-2-yl)-1-(thian-2-yl)propan-1-one
CID 80595624
3-Ethoxy-1-(thian-2-yl)propan-1-one
CID 80595859
3-Methoxy-1-(thian-2-yl)propan-1-one
CID 80596177
S-ethyl 2-[(2R,6S)-6-heptyl-4-oxooxan-2-yl]ethanethioate
CID 101952937
2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 102483778
2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483779
methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 102483784

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one?
The IUPAC name of 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one (CID 135030977) is 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one.
What is the SMILES notation for 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one?
The canonical SMILES for 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one is CCCCC[C@H]1O[C@H](CC(=O)CC)CCC12SCCCS2.
What is the InChIKey of 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one?
The InChIKey is MTSSJBCVLUBMEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H30O2S2/c1-3-5-6-8-16-17(20-11-7-12-21-17)10-9-15(19-16)13-14(18)4-2/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one?
1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one has a molecular weight of 330.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one is sourced from PubChem (CID 135030977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).